CID 139597666

3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C7H4F3NO2S
SMILES
C1=C(C=NC(=C1S)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13)
InChIKey
WLHJFEWYFFQXFQ-UHFFFAOYSA-N
Compound name
3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

222.99149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.99877 138.3
[M+Na]+ 245.98071 148.4
[M-H]- 221.98421 136.3
[M+NH4]+ 241.02531 155.4
[M+K]+ 261.95465 144.9
[M+H-H2O]+ 205.98875 130.3
[M+HCOO]- 267.98969 150.3
[M+CH3COO]- 282.00534 183.3
[M+Na-2H]- 243.96616 140.4
[M]+ 222.99094 136.6
[M]- 222.99204 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.